CID 3039437

3-bromo-4-nitrophenyl dimethyl phosphorothioate

Structural Information

Molecular Formula
C8H9BrNO5PS
SMILES
COP(=S)(OC)OC1=CC(=C(C=C1)[N+](=O)[O-])Br
InChI
InChI=1S/C8H9BrNO5PS/c1-13-16(17,14-2)15-6-3-4-8(10(11)12)7(9)5-6/h3-5H,1-2H3
InChIKey
FKJNMFXZVQMHNW-UHFFFAOYSA-N
Compound name
(3-bromo-4-nitrophenoxy)-dimethoxy-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.91223 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.91951 160.1
[M+Na]+ 363.90145 170.9
[M-H]- 339.90495 166.0
[M+NH4]+ 358.94605 177.8
[M+K]+ 379.87539 156.4
[M+H-H2O]+ 323.90949 161.3
[M+HCOO]- 385.91043 182.6
[M+CH3COO]- 399.92608 197.4
[M+Na-2H]- 361.88690 165.8
[M]+ 340.91168 183.4
[M]- 340.91278 183.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.